[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum

C53H49BN4OPt-2 — CID 162781949

IUPAC[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c2)c2ccccc21.[Pt]
InChIInChI=1S/C53H49BN4O.Pt/c1-33-23-35(3)51(36(4)24-33)54(52-37(5)25-34(2)26-38(52)6)40-28-41(57-32-56(10)47-17-13-14-18-48(47)57)30-43(29-40)59-42-19-20-45-44-15-11-12-16-46(44)58(49(45)31-42)50-27-39(21-22-55-50)53(7,8)9;/h11-29H,1-10H3;/q-2;/i10D3;
InChIKeyJTWQHFLRASITBE-WOMASDTRSA-N
MW966.91 g/mol
LogP9.80
Rot. Bonds8

About [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum

[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum (PubChem CID 162781949) has the molecular formula C53H49BN4OPt-2 and a molecular weight of 966.91 g/mol. Its IUPAC name is [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum.

Molecular Properties

Compound Name[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum
PubChem CID162781949
Molecular FormulaC53H49BN4OPt-2
Molecular Weight966.91 g/mol
Exact Mass966.38
IUPAC Name[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c2)c2ccccc21.[Pt]
InChIInChI=1S/C53H49BN4O.Pt/c1-33-23-35(3)51(36(4)24-33)54(52-37(5)25-34(2)26-38(52)6)40-28-41(57-32-56(10)47-17-13-14-18-48(47)57)30-43(29-40)59-42-19-20-45-44-15-11-12-16-46(44)58(49(45)31-42)50-27-39(21-22-55-50)53(7,8)9;/h11-29H,1-10H3;/q-2;/i10D3;
InChIKeyJTWQHFLRASITBE-WOMASDTRSA-N
XLogP9.80
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.91
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176775980
CID 170930499
CID 170930499
CID 164701916
CID 164701916
9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162446548
2-[3-[5-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594784
CID 164701874
CID 164701874
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 170517399
[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-1-ium-2-id-1-yl]-triphenylsilane;platinum
CID 171057272
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171427704
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176797818
CID 170930584
CID 170930584
2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594723

Frequently Asked Questions

What is the IUPAC name of [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum?
The IUPAC name of [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum (CID 162781949) is [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum.
What is the SMILES notation for [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum?
The canonical SMILES for [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum is [2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c2)c2ccccc21.[Pt].
What is the InChIKey of [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum?
The InChIKey is JTWQHFLRASITBE-WOMASDTRSA-N. The full InChI is InChI=1S/C53H49BN4O.Pt/c1-33-23-35(3)51(36(4)24-33)54(52-37(5)25-34(2)26-38(52)6)40-28-41(57-32-56(10)47-17-13-14-18-48(47)57)30-43(29-40)59-42-19-20-45-44-15-11-12-16-46(44)58(49(45)31-42)50-27-39(21-22-55-50)53(7,8)9;/h11-29H,1-10H3;/q-2;/i10D3;.
What are the key properties of [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum?
[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum has a molecular weight of 966.91 g/mol, XLogP of 9.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum is sourced from PubChem (CID 162781949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).